3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C81H131NO21 — CID 165116481

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCCCCCCCCCCCC(=O)OCc1ccccc1)(CCCCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C81H131NO21/c83-76(84)42-46-89-48-50-91-52-54-93-56-58-95-60-62-97-64-66-99-68-69-100-67-65-98-63-61-96-59-57-94-55-53-92-51-49-90-47-45-82-79(87)81(80(88)103-72-75-38-28-23-29-39-75,43-32-19-15-11-7-3-1-5-9-13-17-30-40-77(85)101-70-73-34-24-21-25-35-73)44-33-20-16-12-8-4-2-6-10-14-18-31-41-78(86)102-71-74-36-26-22-27-37-74/h21-29,34-39H,1-20,30-33,40-72H2,(H,82,87)(H,83,84)
InChIKeyRFXKPUHLSZROOY-UHFFFAOYSA-N
MW1454.92 g/mol
LogP13.92
Rot. Bonds77

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 165116481) has the molecular formula C81H131NO21 and a molecular weight of 1454.92 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID165116481
Molecular FormulaC81H131NO21
Molecular Weight1454.92 g/mol
Exact Mass1453.92
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCCCCCCCCCCCC(=O)OCc1ccccc1)(CCCCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C81H131NO21/c83-76(84)42-46-89-48-50-91-52-54-93-56-58-95-60-62-97-64-66-99-68-69-100-67-65-98-63-61-96-59-57-94-55-53-92-51-49-90-47-45-82-79(87)81(80(88)103-72-75-38-28-23-29-39-75,43-32-19-15-11-7-3-1-5-9-13-17-30-40-77(85)101-70-73-34-24-21-25-35-73)44-33-20-16-12-8-4-2-6-10-14-18-31-41-78(86)102-71-74-36-26-22-27-37-74/h21-29,34-39H,1-20,30-33,40-72H2,(H,82,87)(H,83,84)
InChIKeyRFXKPUHLSZROOY-UHFFFAOYSA-N
XLogP13.92
TPSA256.06 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds77
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.92
LogP ≤ 513.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[16-bis(phenylmethoxy)phosphoryl-2-[14-bis(phenylmethoxy)phosphoryltetradecyl]-2-phenylmethoxycarbonylhexadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 165116619
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;1-O,11-O-dibenzyl 11-O-(2,5-dioxopyrrolidin-1-yl) docosane-1,11,11-tricarboxylate;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 159292639
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid
CID 171474764
benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate
CID 166907155
1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate
CID 167194469
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
CID 161362948
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
CID 177101859
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 165116481) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCCCCCCCCCCCC(=O)OCc1ccccc1)(CCCCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is RFXKPUHLSZROOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H131NO21/c83-76(84)42-46-89-48-50-91-52-54-93-56-58-95-60-62-97-64-66-99-68-69-100-67-65-98-63-61-96-59-57-94-55-53-92-51-49-90-47-45-82-79(87)81(80(88)103-72-75-38-28-23-29-39-75,43-32-19-15-11-7-3-1-5-9-13-17-30-40-77(85)101-70-73-34-24-21-25-35-73)44-33-20-16-12-8-4-2-6-10-14-18-31-41-78(86)102-71-74-36-26-22-27-37-74/h21-29,34-39H,1-20,30-33,40-72H2,(H,82,87)(H,83,84).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1454.92 g/mol, XLogP of 13.92, 77 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 165116481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).